0 B8R0.9 COC(=O)CC[C@H](C)Br AT23331 [0,0,0,0,0,0|1,0,1]=2 1 B8R0.9 COC(=O)\C=C\C(C)C D77192 [0,0,0,0,0,0|1,0,3]=4 2 B7R0.3 C\C=C(/C)CCCC T72329 [1,0,0,0,0,0|2,0,1]=4 3 B7R0.4 CCCCC[13C](=O)O 41454 [1,0,0,0,0,0|2,0,1]=4 4 B7R0.6 C[C@H](N)CCC(=O)O D75535 [1,0,0,0,0,0|1,0,1]=3 5 B7R0.6 O=C(O)CCB(O)O E72861 [1,0,0,0,0,0|2,0,1]=4 6 B7R0.6 O=C(O)CCC(F)F P19183 [1,0,0,0,0,0|2,0,1]=4 7 B9R0.7 C[C@H](S)C(=O)NCC(=O)O AC9095 [0,1,0,0,0,0|3,0,0]=4 8 B9R0.42 CNC(=O)N[C@@H](C)C(=O)O AT23078 [0,1,0,0,0,0|3,0,0]=4 9 B9R0.42 CNC(=O)N[C@@H](C)C(=O)O AT23079 [0,1,0,0,0,0|3,0,0]=4 10 B9R0.42 COC(=O)C[C@H](C)C(=O)Cl AC8994 [0,1,0,0,0,0|1,0,0]=2 11 B9R1.35 CC(=O)[C@H]1CCC(=O)C1 F53422 [0,0,0,1,0,0|1,0,0]=2 12 B9R1.35 CC(=O)[C@H]1CCC(=O)C1 F53666 [0,0,0,1,0,0|1,0,0]=2 13 B9R1.35 C[C@@H](F)[C@@H]1COC(=O)N1 AT25014 [0,0,0,1,0,0|2,0,1]=4 14 B9R1.35 O=C1CC[C@@H](C(=O)Cl)O1 AT19707 [0,0,0,1,0,0|3,0,0]=4 15 B9R1.35 O=C1CC[C@@H](C(=O)Cl)O1 AT19708 [0,0,0,1,0,0|3,0,0]=4 16 B9R1.35 O=C1CC[C@@H](C(=O)Cl)O1 AT19709 [0,0,0,1,0,0|3,0,0]=4 17 B9R1.35 O=C1NC[C@@H](C(=O)O)O1 AT13973 [0,0,0,1,0,0|3,0,0]=4 18 B9R1.35 O=C1N[C@H](C(=O)O)CS1 AT21690 [0,0,0,1,0,0|2,1,0]=4 19 B9R1.69 C[C@@H]1NC(=O)CNC1=O D72765 [0,0,0,1,0,0|3,0,0]=4 20 B9R1.69 C[C@H]1CN(C)CCC1=O AT24784 [0,0,0,1,0,0|3,0,0]=4 21 B9R1.69 C[C@H]1CN(C)CCC1=O AT24785 [0,0,0,1,0,0|3,0,0]=4 22 B9R1.82 COC(=O)[C@@H]1CC(=O)N1 AT19216 [0,0,0,1,0,0|1,0,0]=2 23 B9R1.82 COC(=O)[C@H]1C[C@@H](Br)C1 P14334 [0,0,0,1,0,0|1,0,1]=3 24 B9R1.147 CC(=O)CCC1(O)CC1 AT24658 [0,0,0,1,0,0|1,0,2]=4 25 B7R0.2 CNC(=O)C[N+](=O)[O-] AT26629 [0,0,0,0,1,0|3,0,0]=4 26 B9R0.1 O=C(O)CCNC(=O)CBr C70445 [0,0,0,0,0,1|3,0,0]=4 27 B6R0.4 CC(=O)CCCN C77428 [2,0,0,0,0,0|1,0,1]=4 28 B8R0.3 C#CC[C@H](N)C(=O)OC AT23617 [1,1,0,0,0,0|0,0,2]=4 29 B8R0.3 COC(=O)[C@@H](C)CCBr AT23330 [1,1,0,0,0,0|1,0,1]=4 30 B8R0.19 COC(=O)C[C@H](C)CBr AT23326 [1,1,0,0,0,0|1,0,1]=4 31 B8R0.19 COC(=O)C[C@H](C)CBr AT23327 [1,1,0,0,0,0|1,0,1]=4 32 B8R0.7 CC(=O)NCCCON D77273 [1,1,0,0,0,0|1,0,1]=4 33 B8R0.23 CC(C)C[C@H](Br)C(=O)O AT22422 [1,1,0,0,0,0|1,0,1]=4 34 B8R0.23 O=C(O)C[C@H](S)C(=O)O I11663 [1,1,0,0,0,0|1,0,0]=3 35 B8R0.23 O=C(O)[C@@H](O)C[N+](=O)[O-] 50048 [1,1,0,0,0,0|2,0,0]=4 36 B8R0.23 [13CH2]=[13C]([13CH2][13C](=O)O)[13C](=O)O C90148 [1,1,0,0,0,0|1,0,1]=4 37 B8R0.29 CC(F)(F)CCC(=O)O D86382 [1,1,0,0,0,0|1,0,1]=4 38 B8R0.29 CS(=O)(=O)SCC(=O)O AT19140 [1,1,0,0,0,0|2,0,0]=4 39 B8R0.29 [2H]C([2H])(C)CCC(=O)O D97943 [1,1,0,0,0,0|1,0,1]=4 40 B8R0.2 COC(=O)[C@@H](C)[C@H](C)N 75023 [0,1,0,0,1,0|1,0,1]=4 41 B10R0.44 COC(=O)C[C@@H](N)CC(=O)O AT22241 [0,1,0,0,0,1|1,0,0]=3 42 B10R0.32 CCOC(=O)[C@@H](N)CN(C)C AT25505 [0,2,0,0,0,0|2,0,0]=4 43 B10R0.54 CN[C@@H](CC(C)C)C(=O)OC AT23632 [0,2,0,0,0,0|1,0,1]=4 44 B10R0.141 COC(=O)C(C)(C)CC(C)=O AC9822 [0,2,0,0,0,0|0,0,0]=2 45 B10R0.26 CCOC(=O)C[C@H](N)C(C)C F53604 [0,2,0,0,0,0|1,0,1]=4 46 B10R0.26 CCOC(=O)C[C@H](N)C(C)C F53696 [0,2,0,0,0,0|1,0,1]=4 47 B8R1.1 CO[C@@H]1CNC(=O)C1 AT19116 [1,0,0,1,0,0|2,0,0]=4 48 B8R1.3 O=C1CC[C@H](O)CO1 AT23772 [1,0,0,1,0,0|0,0,2]=4 49 B8R1.3 O=C1CC[C@H](O)CO1 AT23773 [1,0,0,1,0,0|0,0,2]=4 50 B8R1.4 C[C@H]1CC(=O)CCO1 P11762 [1,0,0,1,0,0|2,0,0]=4 51 B8R1.6 CCOC1CC(=O)C1 D75215 [1,0,0,1,0,0|2,0,0]=4 52 B8R1.43 COC1CC1C(=O)O C77471 [1,0,0,1,0,0|1,0,1]=4 53 B8R1.23 C[C@H]1C[C@H](C(=O)O)C1 37682 [1,0,0,1,0,0|1,0,1]=4 54 B8R1.23 O=C1C[C@@H](C(=O)O)O1 P17181 [1,0,0,1,0,0|1,0,0]=3 55 B8R1.18 C[C@@H]1NC(=O)CC1=O D72747 [0,0,0,1,1,0|2,0,0]=4 56 B10R1.13 O=C1CC[C@@H](C(=O)O)NC1 55713 [0,0,0,1,0,1|2,0,0]=4 57 B10R1.13 O=C1CC[C@@H](C(=O)O)NC1 55715 [0,0,0,1,0,1|2,0,0]=4 58 B10R1.14 CCC(=O)[C@H]1CCC(=O)C1 F53408 [0,0,0,1,0,1|1,0,0]=3 59 B10R1.14 COC(=O)[C@@H]1CC[C@@H](C)N1 AT24196 [0,0,0,1,0,1|1,0,1]=4 60 B10R1.14 COC(=O)[C@@H]1CC[C@@H](C)N1 AT24200 [0,0,0,1,0,1|1,0,1]=4 61 B10R1.14 COC(=O)[C@@H]1CC[C@H](C)N1 AT24201 [0,0,0,1,0,1|1,0,1]=4 62 B10R1.14 COC(=O)[C@@H]1CC[C@H](C)N1 AT24202 [0,0,0,1,0,1|1,0,1]=4 63 B10R1.14 COC(=O)[C@@H]1CC[C@H](C)N1 D75937 [0,0,0,1,0,1|1,0,1]=4 64 B10R1.14 COC(=O)[C@@H]1CNC(=O)O1 94947 [0,0,0,1,0,1|1,0,0]=3 65 B10R1.14 COC(=O)[C@@H]1C[C@@H](C)CN1 AT21808 [0,0,0,1,0,1|1,0,1]=4 66 B10R1.14 COC(=O)[C@@H]1C[C@@H](C)CN1 AT21811 [0,0,0,1,0,1|1,0,1]=4 67 B10R1.14 COC(=O)[C@@H]1C[C@H](C)CN1 AT21809 [0,0,0,1,0,1|1,0,1]=4 68 B10R1.14 COC(=O)[C@@H]1C[C@H](C)CN1 AT21810 [0,0,0,1,0,1|1,0,1]=4 69 B10R1.14 COC(=O)[C@@H]1C[C@H](N)CS1 AT21244 [0,0,0,1,0,1|1,0,1]=4 70 B10R1.14 COC(=O)[C@H]1CC[C@H](O)C1 AT22315 [0,0,0,1,0,1|0,0,2]=4 71 B10R1.14 COC(=O)[C@H]1CC[C@H](O)C1 P19221 [0,0,0,1,0,1|0,0,2]=4 72 B10R1.54 O=C(O)C[C@@H]1CNC(=O)C1 AC5906 [0,0,0,1,0,1|2,0,0]=4 73 B10R1.54 O=C(O)C[C@@H]1CNC(=O)C1 AT19060 [0,0,0,1,0,1|2,0,0]=4 74 B10R1.54 O=C(O)C[C@@H]1CNC(=O)C1 AT19061 [0,0,0,1,0,1|2,0,0]=4 75 B10R1.54 O=C(O)C[C@H]1CCC(=O)N1 AT18838 [0,0,0,1,0,1|2,0,0]=4 76 B10R1.359 CC(=O)[C@H]1CCS(=O)(=O)C1 E72833 [0,1,0,1,0,0|2,0,0]=4 77 B10R1.55 CS(=O)(=O)[C@@H]1CNC(=O)C1 AT19214 [0,1,0,1,0,0|2,0,0]=4 78 B10R1.184 COC(=O)[C@@H](O)CC1CC1 AT26813 [0,1,0,1,0,0|1,0,1]=4 79 B10R1.424 COC(=O)C1(N)CC(=O)C1 AT23628 [0,1,0,1,0,0|0,0,0]=2 80 B10R1.424 COC(=O)C1(N)CC(O)C1 E73205 [0,1,0,1,0,0|0,0,2]=4 81 B10R1.151 COC(=O)CCC1CNC1 AT26042 [0,1,0,1,0,0|1,0,1]=4 82 B10R1.157 COC(=O)C[C@@H]1C[C@@H]1CO F51543 [0,1,0,1,0,0|0,0,2]=4 83 B10R1.169 C#CC1CC(C(=O)OC)C1 AT14003 [0,1,0,1,0,0|1,0,1]=4 84 B10R1.169 COC(=O)C1CC(CN)C1 P20464 [0,1,0,1,0,0|1,0,1]=4 85 B10R1.113 CC(=O)[C@H]1CCCC(=O)C1 F53683 [0,1,0,1,0,0|1,0,0]=3 86 B10R1.113 CC(=O)[C@H]1CCNC(=O)C1 AC9648 [0,1,0,1,0,0|1,0,0]=3 87 B10R1.113 NC(=O)[C@H]1CCCC(=O)C1 D86046 [0,1,0,1,0,0|2,0,0]=4 88 B10R1.113 O=C1CCN[C@H](C(=O)O)C1 AT10792 [0,1,0,1,0,0|2,0,0]=4 89 B10R1.113 O=C1CCN[C@H](C(=O)O)C1 FD7137 [0,1,0,1,0,0|2,0,0]=4 90 B10R1.113 O=C1CCO[C@H](C(=O)O)C1 AT12462 [0,1,0,1,0,0|2,0,0]=4 91 B10R1.113 O=C1COC[C@@H](C(=O)O)N1 D74843 [0,1,0,1,0,0|2,0,0]=4 92 B10R1.1 CCON1CCC(=O)CC1 92110 [0,1,0,1,0,0|2,0,0]=4 93 B10R1.140 CCOC(=O)[C@H]1C[C@@H](N)C1 F52406 [0,1,0,1,0,0|1,0,1]=4 94 B10R2.376 COC(=O)C12CC(C1)C2 W14598 [0,0,0,2,0,0|1,0,1]=4 95 B6R0.2 C=C(I)CC(=O)O E73427 [1,0,0,0,1,0|1,0,1]=4 96 B6R0.3 COC(=O)[C@H](C)Br AT21844 [0,0,0,0,2,0|1,0,1]=4